Crotonaldehyde
PubChem CID: 447466
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| Compound Synonyms | CROTONALDEHYDE, 2-Butenal, Crotonal, Crotylaldehyde, (2E)-but-2-enal, 123-73-9, trans-Crotonaldehyde, (E)-Crotonaldehyde, Methylpropenal, Crotonic aldehyde, trans-2-Butenal, (E)-but-2-enal, 1-Formylpropene, 2-Butenal, (2E)-, Propylene aldehyde, beta-Methylacrolein, 2-Butenaldehyde, Aldehyde crotonique, Krotonaldehyd, trans-but-2-enal, Topanel, trans- Crotonal, trans-2-butenaldehyde, Topanel CA, 4170-30-3, 2-Butenal, (E)-, E-2-Butenal, beta-Methyl acrolein, RCRA waste number U053, CROTONALDEHYDE, (E)-, 2-Butenal, inhibited, CCRIS 909, NSC 56354, (E)-Crotonaldehyde (IUPAC), HSDB 252, CHEBI:41607, Crotonaldehyde, inhibited, NCI-C56279, but-2-enal, 3-Methylacrolein, inhibited, AI3-18303 (USDA), EINECS 224-030-0, UNII-9G72074TUW, (E)-2-Butenal, UN 1143, AI3-18303, RCRA waste no. U053, DTXCID404864, CHEMBL1086445, DTXSID8024864, EC 224-030-0, 9G72074TUW, 6PUW625907, Butenal, Krotonaldehyd [Czech], trans-Crotonaldehyde, trans-2-Butenal, (E)-2-Butenal (~0.1% MEHQ), (Z)-2-Butenal, .beta.-Methylacrolein, (2Z)-2-Butenal, Aldehyde crotonique [French], CCRIS 4501, Crotonaldehyde, cis-, HSDB 2871, EINECS 204-647-1, UN1143, Crotenaldehyde, Krotonaldehyde, Topenel, Croton aldehyde, NSC-56354, 3-Methylacrolein, UNII-6PUW625907, Aldehido crotonico, t-2-Butenal, nchem.215-comp8, (2E)-crotonaldehyde, 2-Buten-1-al, (2E)-2-Butenal, But-(E)-2-enal, Crotonaldehyde, stabilized, Epitope ID:143635, Crotonaldehyde, stabilized [UN1143] [Poison], CROTONALDEHYDE (IARC), (E)-CROTONIC ALDEHYDE, GTPL6288, CROTONALDEHYDE, (2E)-, DTXSID6020351, Crotonaldehyde, predominantly trans, (E)-.BETA.-METHYLACROLEIN, (E)-CROTONALDEHYDE [HSDB], CROTONALDEHYDE E-FORM [MI], STR00019, Tox21_200316, BBL011428, BDBM50318489, MFCD00007003, STL146535, AKOS005720774, DB04381, 2-BUTENAL (TRANS) CROTONALDEHYDE, NCGC00090830-01, NCGC00090830-02, NCGC00257870-01, Crotonaldehyde, predominantly trans, 98%, CAS-4170-30-3, CS-0015768, NS00068728, C19377, Crotonaldehyde, stabilized [UN1143] [Poison], A805141, Q416036, 95:5 MIXTURE OF TRANS:CIS CROTONALDEHYDE ISOMERS, 224-030-0, Crotonaldehyde, predominantly trans, >=99%, contains 0.1-0.2% BHT as stabilizer, 1% H2O as stabilizer |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | C/C=C/C=O |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 45.6 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05091, O75762, P28482 |
| Iupac Name | (E)-but-2-enal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT346, NPT282 |
| Xlogp | 0.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H6O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLUCVPSAIODCQM-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | 0.505 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | -0.001 |
| Synonyms | (2E)-BUT-2-enal, (e)-Crotonaldehyde, 1-Formylpropene, Aldehyde crotonique, beta-Methylacrolein, Crotonal, Crotonic aldehyde, Crotylaldehyde, Methylpropenal, Propylene aldehyde, trans-2-Butenal, trans-2-Butenaldehyde, trans-But-2-enal, trans-Crotonaldehyde, b-Methylacrolein, Β-methylacrolein, 2-Butenal, (e)-isomer, (2E)-2-Butenal, (e)-2-Butenal, (e)-But-2-en-1-al, 2(e)-Butenal, 2-Butenaldehyde, But-2-en-1-al, Crotonaldehyde, trans-2-Buten-1-al, trans-Crotonal, 2-Butenal, crotonal, crotonaldehyde |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C=O |
| Compound Name | Crotonaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 70.0419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 70.0419 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 70.09 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.5550642000000001 |
| Inchi | InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ |
| Smiles | C/C=C/C=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enals |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362140; ISBN:9788185042145 - 10. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Reference:ISBN:9788171360536 - 11. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all